1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H38IN5OS — CID 111654635

About 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111654635) has the molecular formula C20H38IN5OS and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111654635
• Molecular Formula: C20H38IN5OS
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NCC(C)CN1CCN(CC)CC1.I
• InChI: InChI=1S/C20H37N5OS.HI/c1-5-21-19(23-16-20(4,26)18-7-12-27-15-18)22-13-17(3)14-25-10-8-24(6-2)9-11-25;/h7,12,15,17,26H,5-6,8-11,13-14,16H2,1-4H3,(H2,21,22,23);1H
• InChIKey: PPZQEJDWGAREOR-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 63.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111654635) is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCC(C)CN1CCN(CC)CC1.I.

What is the InChIKey of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The InChIKey is PPZQEJDWGAREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS.HI/c1-5-21-19(23-16-20(4,26)18-7-12-27-15-18)22-13-17(3)14-25-10-8-24(6-2)9-11-25;/h7,12,15,17,26H,5-6,8-11,13-14,16H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 523.53 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111654635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).